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1072944-88-7 molecular structure
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methyl 2-amino-5-(2-methylpropyl)-1,3-oxazole-4-carboxylate

ChemBase ID: 290577
Molecular Formular: C9H14N2O3
Molecular Mass: 198.21906
Monoisotopic Mass: 198.10044232
SMILES and InChIs

SMILES:
O=C(c1c(CC(C)C)oc(N)n1)OC
Canonical SMILES:
COC(=O)c1nc(oc1CC(C)C)N
InChI:
InChI=1S/C9H14N2O3/c1-5(2)4-6-7(8(12)13-3)11-9(10)14-6/h5H,4H2,1-3H3,(H2,10,11)
InChIKey:
KECSMYUQFANTDW-UHFFFAOYSA-N

Cite this record

CBID:290577 http://www.chembase.cn/molecule-290577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-5-(2-methylpropyl)-1,3-oxazole-4-carboxylate
IUPAC Traditional name
methyl 2-amino-5-(2-methylpropyl)-1,3-oxazole-4-carboxylate
Synonyms
Methyl 2-amino-5-isobutyloxazole-4-carboxylate
CAS Number
1072944-88-7
PubChem SID
180676108
PubChem CID
46739178

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229698 Please log in.
Data Source Data ID
PubChem 46739178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.397044  H Acceptors
H Donor LogD (pH = 5.5) 1.6134521 
LogD (pH = 7.4) 1.6134598  Log P 1.41346 
Molar Refractivity 51.4177 cm3 Polarizability 19.250341 Å3
Polar Surface Area 78.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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